General Information of the Compound
Compound ID
CP0490175
Compound Name
US9422293, 82B
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Structure
Formula
C25H27F3N6
Molecular Weight
468.527
Canonical SMILES
CN(C)c1nc2CCN(CCc2c(NC2Cc3ccccc3C2)n1)c1ncccc1C(F)(F)F
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InChI
InChI=1S/C25H27F3N6/c1-33(2)24-31-21-10-13-34(23-20(25(26,27)28)8-5-11-29-23)12-9-19(21)22(32-24)30-18-14-16-6-3-4-7-17(16)15-18/h3-8,11,18H,9-10,12-15H2,1-2H3,(H,30,31,32)
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InChIKey
CBPZQXXTFFNIBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.1409
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
57.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 58972688
ChEMBL ID
CHEMBL3910101
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2800 nM
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